LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for CHO system
# .....

units           real

atom_style      charge
read_data       data.CHO
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25

thermo 100
#dump           1 all atom 30 dump.reax.cho

run             3000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 16.04 | 16.04 | 16.04 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -10226.557      0             -10226.557     -106.09742    
       100   54.051992     -10207.393      0             -10190.636     -291.38729    
       200   134.81151     -10200.411      0             -10158.619     -1637.1719    
       300   140.9118      -10177.136      0             -10133.452     -1668.5701    
       400   254.70109     -10189.927      0             -10110.969     -2522.3829    
       500   228.22383     -10162.396      0             -10091.646      404.00518    
       600   393.48635     -10197.284      0             -10075.301      394.0729     
       700   305.82675     -10156.708      0             -10061.9        362.69731    
       800   375.9566      -10170.288      0             -10053.74      -664.01093    
       900   361.59639     -10155.849      0             -10043.752      458.54613    
      1000   445.46183     -10176.602      0             -10038.507      251.38181    
      1100   475.46673     -10180.119      0             -10032.723      839.6649     
      1200   406.78262     -10155.498      0             -10029.394      62.559824    
      1300   461.0773      -10167.129      0             -10024.193      266.27742    
      1400   408.15446     -10148.62       0             -10022.091     -1187.1776    
      1500   514.43707     -10178.34       0             -10018.863     -616.2329     
      1600   432.19202     -10151.16       0             -10017.179     -677.67834    
      1700   521.01474     -10175.583      0             -10014.066      97.420991    
      1800   409.79407     -10138.825      0             -10011.787      1883.8131    
      1900   481.84667     -10160.146      0             -10010.772      1059.6448    
      2000   423.61284     -10138.538      0             -10007.216     -434.24008    
      2100   521.01756     -10169.192      0             -10007.674      376.95207    
      2200   477.03314     -10153.033      0             -10005.151     -114.09514    
      2300   477.80526     -10153.294      0             -10005.172      869.97281    
      2400   471.49741     -10149.165      0             -10002.999      689.65295    
      2500   482.38958     -10152.956      0             -10003.413      352.08649    
      2600   505.57503     -10159.507      0             -10002.777     -812.75272    
      2700   498.41415     -10156.448      0             -10001.937     -458.03311    
      2800   534.65278     -10166.893      0             -10001.149      169.20767    
      2900   432.93717     -10134.759      0             -10000.546     -184.75627    
      3000   548.46832     -10170.375      0             -10000.347      41.765546    
Loop time of 3.49376 on 1 procs for 3000 steps with 105 atoms

Performance: 18.547 ns/day, 1.294 hours/ns, 858.673 timesteps/s, 90.161 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8082     | 2.8082     | 2.8082     |   0.0 | 80.38
Neigh   | 0.15477    | 0.15477    | 0.15477    |   0.0 |  4.43
Comm    | 0.0097478  | 0.0097478  | 0.0097478  |   0.0 |  0.28
Output  | 0.00081006 | 0.00081006 | 0.00081006 |   0.0 |  0.02
Modify  | 0.51773    | 0.51773    | 0.51773    |   0.0 | 14.82
Other   |            | 0.002538   |            |       |  0.07

Nlocal:            105 ave         105 max         105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            643 ave         643 max         643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4237 ave        4237 max        4237 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4237
Ave neighs/atom = 40.352381
Neighbor list builds = 300
Dangerous builds not checked
Total wall time: 0:00:03
